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Compound Detail

CHEMBL428608

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C(=C/c1sc(Nc2ccccc2)n[n+]1-c1ccccc1)\c1ccc2c(c1)OCO2.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428608
Phase Preclinical
Structure Type MOL
InChI Key NAHARJRINUHVAO-UNGNXWFZSA-M
Parent Compound CHEMBL1185698
Active Moiety CHEMBL1185698
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
5.06
ALogP
5
HBA
1
HBD
47.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN3O2S
MW 435.94
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.38 5.38 4130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 4130.0 nM 5.38 Antiparasitic activity against Trypanosoma cruzi Y epimastigote 18226906

Literature References

PubMed DOI Target Context # Activities
18226906 10.1016/j.bmc.2007.12.049 Trypanosoma cruzi 2
18226906 10.1016/j.bmc.2007.12.049 ADMET 1

Data from ChEMBL 36 via Core Engine